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NCID-ZINC05046162

 MMsINC code: MMs02431644
Type: Neutral
Formula: C9H14O
SMILES:   OC1(C2CC(C1)CC2)C=C
InChI:   InChI=1/C9H14O/c1-2-9(10)6-7-3-4-8(9)5-7/h2,7-8,10H,1,3-6H2/t7-,8+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.21 g/mol  logS: -1.4551  SlogP: 1.7235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.308186  Sterimol/B1: 3.39815  Sterimol/B2: 3.41189  Sterimol/B3: 3.66502
  Sterimol/B4: 3.73655  Sterimol/L: 10.2284 
 
 Surface and Volume Properties
  Accessible surface: 325.463  Positive charged surface: 226.11  Negative charged surface: 99.3533  Volume: 153
  Hydrophobic surface: 255.971  Hydrophilic surface: 69.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.